2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid

C21H23NO4S — CID 56923935

IUPAC2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
SMILESCCSCCC(N)(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H23NO4S/c1-2-27-12-11-21(22,19(23)24)20(25)26-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18H,2,11-13,22H2,1H3,(H,23,24)
InChIKeyOUWOZOPKLSJVFT-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.27
Rot. Bonds8

About 2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid

2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid (PubChem CID 56923935) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
PubChem CID56923935
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
SMILESCCSCCC(N)(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H23NO4S/c1-2-27-12-11-21(22,19(23)24)20(25)26-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18H,2,11-13,22H2,1H3,(H,23,24)
InChIKeyOUWOZOPKLSJVFT-UHFFFAOYSA-N
XLogP3.27
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 56980534
2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid
CID 71435354
9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 149436991
(2S)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxopropanoic acid
CID 57237348
(2S,3S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methoxybutanoic acid
CID 56923842
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-2-(methylaminomethyl)pentanoic acid
CID 170897094
(2S)-2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-hydroxy-3-oxopropanoic acid
CID 178186306
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-ethylsulfanylbutanoic acid
CID 104881865
(2R)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]-3-oxopropanoic acid
CID 150434239
2,2-diamino-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
CID 69036626
(2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid
CID 68509314

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid?
The IUPAC name of 2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid (CID 56923935) is 2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid.
What is the SMILES notation for 2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid?
The canonical SMILES for 2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid is CCSCCC(N)(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid?
The InChIKey is OUWOZOPKLSJVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-2-27-12-11-21(22,19(23)24)20(25)26-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18H,2,11-13,22H2,1H3,(H,23,24).
What are the key properties of 2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid?
2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid has a molecular weight of 385.49 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid is sourced from PubChem (CID 56923935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).